The minimum is at the gauche form, the first and second maxima are at the trans and the cis conformations respectively; the preference of trans isomer compared to the cis is also straightforward in the diagram. Energy partitioning analysis and the quest for the origin of the torsional barrier:...
也就是说,在绝热极限情况下产生的几何相位效应仍然适用于有效地描述某些动力学可观测量。 Dynamics of the Molecular Geometric Phase Rocco Martinazzo and Irene Burghardt Phys. Rev. Lett. 132, 243002 (2024) https://doi.org/10.1103/PhysRevLett.132.243002 05-03 超冷...
<Molecular orbital diagram> Band Structure ReO3 Band Structure (Hydrogen) Band Structure (Hydrogen) a : the lattice constant (spacing between H atoms) n : identification of the individual atoms within the chain Χn : the atomic orbitals k : a quantum # that identifies the wavefunction ? the...
(陈超) Comprehensive Ab Initio Investigation of the Phase Diagram of Quasi-One-Dimensional Molecular Solids Kazuyoshi Yoshimi, et al. Phys. Rev. Lett. 131, 036401 (2023) https://link.aps.org/doi/10.1103/PhysRevLett.131.036401 08-05 非厄米系统的动力学退化...
I. IntroductionIn discussions of the Aufbau principle of the elements, it is customary to start from a qualitative energy diagram,'-j where the evolution of the different orbital energies e is shown as a function of Z . Up to argon, the ground-state configuration of the atoms can be obtai...
多边形力学 polygon of force 力的分解 force resolution 力架;亮漆 lacquer 力矩 moment 力偶 couple 力矩定律 law of moment 力-距离图表 force-distance graph 力图 force diagram 力线 line of force 力点 effort 十字榫 cross halving joint 十字螺丝 Philip's head screw 十字螺丝批 Philip's type ...
delta parameter set Wolfsberg-Helmholz constant charge dependent Slater-type orbital exponents ScO CrO ionic bonding contributions covalent bonding contributions bond strengths double humped shape periodic properties bond dissociation energies reactivities potential energy curves correlation diagram monoxides MnO Cu...
These are the many properties which can be used to describe a chemical, such as its formula, its melting point, pKa , lopP, molecular orbital data, electrophilicity and so on. Data on these properties is used to build quantitative structure-activity relationships. Chemical Structure and the Gene...
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Methods of Electronic Structure Theory contains 11 chapters: Gaussian basis sets for molecular calculations; the floating spherical Gaussian orbital method; the multiconfiguration self-consistent field method; the self-consistent field equations for generalized valence bond and open-shell Hartree--Fock wave...